VL6

(2S,4R)-1-[(2R)-2-[3-[2-(2-methoxyethoxy)ethoxy]-1,2-oxazol-5-yl]-3-methyl-butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-oxidanyl-pyrrolidine-2-carboxamide

Created:2023-09-13
Last modified:  2024-01-17

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count82
Chiral Atom Count4
Bond Count85
Aromatic Bond Count16
2D diagram of VL6
Toggle HydrogenToggle Labels

Chemical Component Summary

Name(2S,4R)-1-[(2R)-2-[3-[2-(2-methoxyethoxy)ethoxy]-1,2-oxazol-5-yl]-3-methyl-butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-oxidanyl-pyrrolidine-2-carboxamide
Systematic Name (OpenEye OEToolkits)(2~{S},4~{R})-1-[(2~{R})-2-[3-[2-(2-methoxyethoxy)ethoxy]-1,2-oxazol-5-yl]-3-methyl-butanoyl]-~{N}-[(1~{S})-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-oxidanyl-pyrrolidine-2-carboxamide
FormulaC30 H40 N4 O7 S
Molecular Weight600.726
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385COCCOCCOc1cc(on1)[CH](C(C)C)C(=O)N2C[CH](O)C[CH]2C(=O)N[CH](C)c3ccc(cc3)c4scnc4C
SMILESOpenEye OEToolkits2.0.7Cc1c(scn1)c2ccc(cc2)C(C)NC(=O)C3CC(CN3C(=O)C(c4cc(no4)OCCOCCOC)C(C)C)O
Canonical SMILESCACTVS3.385 COCCOCCOc1cc(on1)[C@@H](C(C)C)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)c3ccc(cc3)c4scnc4C
Canonical SMILESOpenEye OEToolkits2.0.7 Cc1c(scn1)c2ccc(cc2)[C@H](C)NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@@H](c4cc(no4)OCCOCCOC)C(C)C)O
InChIInChI1.06 InChI=1S/C30H40N4O7S/c1-18(2)27(25-15-26(33-41-25)40-13-12-39-11-10-38-5)30(37)34-16-23(35)14-24(34)29(36)32-19(3)21-6-8-22(9-7-21)28-20(4)31-17-42-28/h6-9,15,17-19,23-24,27,35H,10-14,16H2,1-5H3,(H,32,36)
InChIKeyInChI1.06 NBSZVQIAZCKTLM-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 169503064